[(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate

C23H29NO3 — CID 141358363

IUPAC[(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate
SMILESCC[C@@]1(c2cccc(O)c2)CN(C)CCC[C@H]1OC(=O)Cc1ccccc1
InChIInChI=1S/C23H29NO3/c1-3-23(19-11-7-12-20(25)16-19)17-24(2)14-8-13-21(23)27-22(26)15-18-9-5-4-6-10-18/h4-7,9-12,16,21,25H,3,8,13-15,17H2,1-2H3/t21-,23+/m1/s1
InChIKeyYMTYZPVDNDPPLC-GGAORHGYSA-N
MW367.49 g/mol
LogP3.92
Rot. Bonds5

About [(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate

[(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate (PubChem CID 141358363) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate
PubChem CID141358363
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate
SMILESCC[C@@]1(c2cccc(O)c2)CN(C)CCC[C@H]1OC(=O)Cc1ccccc1
InChIInChI=1S/C23H29NO3/c1-3-23(19-11-7-12-20(25)16-19)17-24(2)14-8-13-21(23)27-22(26)15-18-9-5-4-6-10-18/h4-7,9-12,16,21,25H,3,8,13-15,17H2,1-2H3/t21-,23+/m1/s1
InChIKeyYMTYZPVDNDPPLC-GGAORHGYSA-N
XLogP3.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate?
The IUPAC name of [(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate (CID 141358363) is [(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate.
What is the SMILES notation for [(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate?
The canonical SMILES for [(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate is CC[C@@]1(c2cccc(O)c2)CN(C)CCC[C@H]1OC(=O)Cc1ccccc1.
What is the InChIKey of [(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate?
The InChIKey is YMTYZPVDNDPPLC-GGAORHGYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-3-23(19-11-7-12-20(25)16-19)17-24(2)14-8-13-21(23)27-22(26)15-18-9-5-4-6-10-18/h4-7,9-12,16,21,25H,3,8,13-15,17H2,1-2H3/t21-,23+/m1/s1.
What are the key properties of [(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate?
[(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate has a molecular weight of 367.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-4-yl] 2-phenylacetate is sourced from PubChem (CID 141358363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).